torch
numpy
rdkit
requests
pandas
einops
mashumaro
modelcif
ihm
click
pyyaml
omegaconf
biopython
matplotlib
scipy
numba
gemmi
scikit-learn
chembl_structure_pipeline
hydride
pydssp
tqdm
rich
huggingface_hub<2.0,>=1.5.0
safetensors
transformers<6.0,>=5.5.0
zstd
msgpack-numpy
brotli
cloudpathlib
pydantic
pdbeccdutils
func_timeout
networkx
packaging
toolz
cytoolz
typing_extensions
filelock
zstandard
beartype
jaxtyping
pyarrow<22
opt_einsum
assertpy

[:python_version < "3.11"]
biotite==1.2.0

[:python_version >= "3.11"]
biotite==1.6.0

[reference]
ml_collections

[tenstorrent]
ttnn==0.68.0

[test]
pytest

[train]
pytorch_lightning
ml_collections
